3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid

C45H53N5O5 — CID 135264289

IUPAC3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(O)NC(CC(=O)O)c4cccnc4)cc3)nc2)cc1
InChIInChI=1S/C45H53N5O5/c1-5-6-7-8-9-25-55-38-22-18-32(19-23-38)36-29-47-42(48-30-36)33-14-12-31(13-15-33)26-40(50-43(53)34-16-20-37(21-17-34)45(2,3)4)44(54)49-39(27-41(51)52)35-11-10-24-46-28-35/h10-24,28-30,39-40,44,49,54H,5-9,25-27H2,1-4H3,(H,50,53)(H,51,52)/t39?,40-,44?/m0/s1
InChIKeyIXGGJBZCSHGODW-LZCHGWCYSA-N
MW743.95 g/mol
LogP8.32
Rot. Bonds19

About 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 135264289) has the molecular formula C45H53N5O5 and a molecular weight of 743.95 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID135264289
Molecular FormulaC45H53N5O5
Molecular Weight743.95 g/mol
Exact Mass743.40
IUPAC Name3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(O)NC(CC(=O)O)c4cccnc4)cc3)nc2)cc1
InChIInChI=1S/C45H53N5O5/c1-5-6-7-8-9-25-55-38-22-18-32(19-23-38)36-29-47-42(48-30-36)33-14-12-31(13-15-33)26-40(50-43(53)34-16-20-37(21-17-34)45(2,3)4)44(54)49-39(27-41(51)52)35-11-10-24-46-28-35/h10-24,28-30,39-40,44,49,54H,5-9,25-27H2,1-4H3,(H,50,53)(H,51,52)/t39?,40-,44?/m0/s1
InChIKeyIXGGJBZCSHGODW-LZCHGWCYSA-N
XLogP8.32
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid (CID 135264289) is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(O)NC(CC(=O)O)c4cccnc4)cc3)nc2)cc1.
What is the InChIKey of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is IXGGJBZCSHGODW-LZCHGWCYSA-N. The full InChI is InChI=1S/C45H53N5O5/c1-5-6-7-8-9-25-55-38-22-18-32(19-23-38)36-29-47-42(48-30-36)33-14-12-31(13-15-33)26-40(50-43(53)34-16-20-37(21-17-34)45(2,3)4)44(54)49-39(27-41(51)52)35-11-10-24-46-28-35/h10-24,28-30,39-40,44,49,54H,5-9,25-27H2,1-4H3,(H,50,53)(H,51,52)/t39?,40-,44?/m0/s1.
What are the key properties of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 743.95 g/mol, XLogP of 8.32, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 135264289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).